CID 474212

3-(4-chlorophenoxy)propane-1,2-dithiol

Structural Information

Molecular Formula
C9H11ClOS2
SMILES
C1=CC(=CC=C1OCC(CS)S)Cl
InChI
InChI=1S/C9H11ClOS2/c10-7-1-3-8(4-2-7)11-5-9(13)6-12/h1-4,9,12-13H,5-6H2
InChIKey
FEXFNNKQVFKRFC-UHFFFAOYSA-N
Compound name
3-(4-chlorophenoxy)propane-1,2-dithiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

233.99399 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.00127 142.9
[M+Na]+ 256.98321 151.5
[M-H]- 232.98671 146.8
[M+NH4]+ 252.02781 162.5
[M+K]+ 272.95715 146.5
[M+H-H2O]+ 216.99125 138.4
[M+HCOO]- 278.99219 151.1
[M+CH3COO]- 293.00784 187.8
[M+Na-2H]- 254.96866 143.5
[M]+ 233.99344 148.6
[M]- 233.99454 148.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.